4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
Formula:C17H12N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C17H12N3O3S2 |
| Smiles | [O-]C(c1ccc(/C=N\NC(CSc2nc(cccc3)c3s2)=O)cc1)=O |
| InChI | InChI=1S/C17H13N3O3S2/c21-15(10-24-17-19-13-3-1-2-4-14(13)25-17)20-18-9-11-5-7-12(8-6-11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/p-1 |
| InChIK | YZBPFPVZXJGRJF-UHFFFAOYSA-M |
| TotalMolweight | 370.432 |
| Molweight | 370.432 |
| MonoisotopicMass | 370.032007 |
| CLogP | 1.3254 |
| CLogS | -5.112 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 272.82 |
| Relative PSA | 0.41108 |
| PolarSurfaceArea | 148.02 |
| Druglikeness | 4.8109 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate | 2 - 4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
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